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Summary Geometry Related PDB entries

A1CDE

Summary

Name:	N-[(2S)-2-(1,3-oxazol-2-yl)-2-phenylethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~-thieno[3,2-e][1,2,4]thiadiazine-3-carboxamide
Formula:	C17 H14 N4 O4 S2
Formal charge:	0
Formula weight:	402.447 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(2S)-2-(1,3-oxazol-2-yl)-2-phenylethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~-thieno[3,2-e][1,2,4]thiadiazine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(2~{S})-2-(1,3-oxazol-2-yl)-2-phenyl-ethyl]-1,1-bis(oxidanylidene)-2~{H}-thieno[3,2-e][1,2,4]thiadiazine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCC(c1ccccc1)c1ncco1)C1=Nc2ccsc2S(=O)(=O)N1
InChI	InChI	1.06	InChI=1S/C17H14N4O4S2/c22-15(14-20-13-6-9-26-17(13)27(23,24)21-14)19-10-12(16-18-7-8-25-16)11-4-2-1-3-5-11/h1-9,12H,10H2,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKey	InChI	1.06	MMUNNTCYFDEUHX-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NC[C@@H](c1occn1)c2ccccc2)C3=Nc4ccsc4[S](=O)(=O)N3
SMILES	CACTVS	3.385	O=C(NC[CH](c1occn1)c2ccccc2)C3=Nc4ccsc4[S](=O)(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H](CNC(=O)C2=Nc3ccsc3S(=O)(=O)N2)c4ncco4
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(CNC(=O)C2=Nc3ccsc3S(=O)(=O)N2)c4ncco4

249697

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